3-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(6-fluoropyridin-3-yl)urea

• ChemBase编号: 477323
• 分子式: C12H15FN6O
• 平均质量: 278.2855032
• 单一同位素质量: 278.12913735
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cnc(F)cc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc(nc1)F
• InChI: InChI=1S/C12H15FN6O/c1-2-19-8-16-18-11(19)5-6-14-12(20)17-9-3-4-10(13)15-7-9/h3-4,7-8H,2,5-6H2,1H3,(H2,14,17,20)
• InChIKey: ZHSQYZFIVNHJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(6-fluoropyridin-3-yl)urea
• IUPAC传统名: 3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-(6-fluoropyridin-3-yl)urea
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-(6-fluoropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.372003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.043900385
• LogD (pH = 7.4): -0.043744903
• Log P: -0.043738462
• 摩尔折射率: 75.0239 cm^3
• 极化性: 26.205606 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.8
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5